(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid

C14H23F6NO4S — CID 91298971

IUPAC(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid
SMILESCCCCCCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23F6NO4S/c1-3-4-5-6-7-8-9-26(24,25)14(19,20)12(15,16)13(17,18)21-10(2)11(22)23/h10,21H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyWFVXERUUDWLORV-JTQLQIEISA-N
MW415.40 g/mol
LogP3.65
Rot. Bonds13

About (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid

(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid (PubChem CID 91298971) has the molecular formula C14H23F6NO4S and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid
PubChem CID91298971
Molecular FormulaC14H23F6NO4S
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid
SMILESCCCCCCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23F6NO4S/c1-3-4-5-6-7-8-9-26(24,25)14(19,20)12(15,16)13(17,18)21-10(2)11(22)23/h10,21H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyWFVXERUUDWLORV-JTQLQIEISA-N
XLogP3.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid (CID 91298971) is (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid is CCCCCCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid?
The InChIKey is WFVXERUUDWLORV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F6NO4S/c1-3-4-5-6-7-8-9-26(24,25)14(19,20)12(15,16)13(17,18)21-10(2)11(22)23/h10,21H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid?
(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid has a molecular weight of 415.40 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid is sourced from PubChem (CID 91298971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).